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DOE OSTI2025

Customizable Aperture Geometry in Metal–Organic Frameworks for Kinetic Hydrocarbon Separation

Precise control of aperture dimensions is crucial in adsorptive separations of hydrocarbons, as it directly affects key parameters such as selectivity, capacity, diffusion, and recyclability. The development of metal–organic frameworks (MOFs) has enabled the fine-tuning of local pore environments to address important hydrocarbon separations. However, customizing the aperture geometry to tune the kinetic separation performance remains challenging. Here, we deploy a mixed-linker synthesis strategy, combining long and short linkers on fcu net Zr-MOFs with equilateral triangular apertures to construct isoreticular multivariate MOFs, NU-415 and NU-416, with tailored isosceles triangular apertures suitable for the separation of hexane isomers. Sorption, liquid batch separation, and X-ray diffraction measurements demonstrate significantly improved selectivity, capacity, stability, and recyclability of NU-415 and NU-416 compared with Zr-muconate and MOF-801. Notably, both NU-415 and NU-416 achieve uptake capacities of 2.2 mmol g –1 in 1 min with an n-hexane to 2,2-dimethylbutane selectivity over 200 in an equimolar ternary mixture at ambient conditions, comparable to leading reported materials. Mechanistic studies confirm that separation performance is predominantly governed by significant kinetic differences rather than by thermodynamics. Furthermore, the successful customization of aperture geometry not only enables superior linear to monobranched hexane selectivity in NU-415 but also demonstrates the mixed-linker synthesis strategy as a promising solution for precise and predictable pore architecture control in MOFs.

Adsorption↗

DOE OSTI2025

Solvent Polarity Independent Symmetry-Breaking Charge Separation in a Slip-Stacked Covalent Terrylene Monoimide Dimer

The design of organic materials capable of efficient photoinduced charge separation in low-polarity environments is a critical challenge for advancing organic photovoltaics. Symmetry-breaking charge separation (SB-CS) offers a promising route to efficient charge separation with minimal energy loss; however, in conventional organic materials this process typically relies on polar solvents to stabilize the charge-separated state. Here, we investigate a slip-stacked terrylene monoimide dimer (TMI 2 ) engineered with intrinsic electronic asymmetry to circumvent this limitation. We demonstrate through a comprehensive suite of ultrafast spectroscopic techniques that TMI 2 undergoes remarkably efficient SB-CS regardless of solvent polarity enabled by the permanent dipole moment of TMI and the accessible intramolecular charge-transfer (ICT) character of its monomer units. Furthermore, analysis of vibronic coherences reveals that the initial state mixing is actively driven by a 193 cm –1 intermolecular mode, while the final SB-CS state is marked by a distinct vibrational fingerprint of the radical ion pair product. Our findings reveal how the intrinsic electronic asymmetry of the TMI monomers that constitute TMI 2 creates an efficient charge separation pathway that precludes the need for external stabilization from a polar solvent. Here, this work establishes a powerful molecular design principle for leveraging intrinsic monomeric asymmetry to achieve efficient charge separation in low-dielectric environments, with significant implications for the development of next-generation organic optoelectronic materials.

Aromatic compounds↗

DOE OSTI2026

Lanthanide Separations through Helicate Self-Assembly

Skyrocketing demand for rare-earth elements makes their isolation and reuse from electronic waste an increasingly attractive alternative to mining. Typically, the capture of individual lanthanides from mixtures requires the iterative design of complex, macrocyclic ligands, a sometimes successful but often laborious process. Here we show that the self-assembly of rare-earth ions with a ditopic ligand, L d , results in the selective incorporation of smaller lanthanides and gives rise to impressive separation factors. Comparison to a monotopic ligand, L m , shows that the separation performance of ditopic L d critically depends on the presence of two adjacent binding sites. Isothermal titration calorimetry (ITC) experiments show that the selectivity of L d for smaller ions is thermodynamically driven and provide evidence of positive cooperativity among the two binding sites of L d . The simplicity of the separation procedure reported here, requiring only 1 min of sonication in methanol, shows the potential applicability of this approach to real-world separations. Here, by achieving efficient rare-earth separations in small, synthetically facile helicates, this work shows the promise of self-assembly as a mechanism to drive metal separations.

Alcohols↗

DOE OSTI2013

Multiscale simulation of the ground and photo-induced charge-separated states of a molecular triad in polar organic solvent: Exploring the conformations, fluctuations, and free energy landscapes

Here, the approach of a multiscale simulation that combines quantum chemical calculations, classical molecular dynamics simulations, and statistical physics to integrate the information of the electronic states of a conformationally complex molecule into its structural distribution over an ensemble was performed to understand the influence of a polar organic solvent on the structural stability of carotene-porphyrin-fullerene molecular triad in both the ground and the photoinduced charge-separated excited states. The excited states of the triad were computed with the ab initio quantum chemical calculations using the algebraic diagrammatic construction through the second order correction (ADC(2)) method and the time-dependent density functional theory (TDDFT). The replica exchange molecular dynamics was used for the enhanced sampling of the ensemble in order to explore the phase space of the ground state and the photoinduced charge-separated excited state of triad in explicit tetrahydrofuran (THF) solvent. An importance sampling was strategically employed to bridge the gap between the two computational methods that aim to explore distinct realms of dynamics. We analyzed the free energy landscape, the structural fluctuations, the solvent arrangements, the static dielectric constant, and the interactions between the triad and the solvent molecules. The analysis of the free energy landscape of the triad indicates that the charge-separated excited state of the triad is thermodynamically stable in a linearly extended geometry, while the ground-state triad explores several extended and bent conformations that are populated in the local free energy minima separated by low free energy barriers at an order of thermal fluctuation (kBT). The stabilization of a linearly extended structure of the charge-separated excited state triad is predominantly due to the solvation interactions (van der Waals and electrostatic interactions) between the triad and the THF molecules as well as the interactions within the THF molecules. Differences in the charge distribution on a molecular triad induce slight changes in the dielectric property of THF near the triad. Our study suggests that by measuring the differences in a dielectric response of solvent near the triad, it is possible to provide insight into the population of the charge-separated electronic state of the triad relative to that of the ground state.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2017

Rare earth separations by selective borate crystallization

Lanthanides possess similar chemical properties rendering their separation from one another a challenge of fundamental chemical and global importance given their incorporation into many advanced technologies. New separation strategies combining green chemistry with low cost and high efficiency remain highly desirable. We demonstrate that the subtle bonding differences among trivalent lanthanides can be amplified during the crystallization of borates, providing chemical recognition of specific lanthanides that originates from Ln 3+ coordination alterations, borate polymerization diversity and soft ligand coordination selectivity. Six distinct phases are obtained under identical reaction conditions across lanthanide series, further leading to an efficient and cost-effective separation strategy via selective crystallization. As proof of concept, Nd/Sm and Nd/Dy are used as binary models to demonstrate solid/aqueous and solid/solid separation processes. Controlling the reaction kinetics gives rise to enhanced separation efficiency of Nd/Sm system and a one-step quantitative separation of Nd/Dy with the aid of selective density-based flotation.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Solvent-driven fractional crystallization for atom-efficient separation of metal salts from permanent magnet leachates

Abstract This work reports a dimethyl ether-driven fractional crystallization process for separating rare earth elements and transition metals. The process has been successfully applied in the treatment of rare earth element-bearing permanent magnet leachates as an atom-efficient, reagent-free separation method. Using ~5 bar pressure, the solvent was dissolved into the aqueous system to displace the contained metal salts as solid precipitates. Treatments at distinct temperatures ranging from 20–31 °C enable crystallization of either lanthanide-rich or transition metal-rich products, with single-stage solute recovery of up to 95.9% and a separation factor as high as 704. Separation factors increase with solution purity, suggesting feasibility for eco-friendly solution treatments in series and parallel to purify aqueous material streams. Staged treatments are demonstrated as capable of further improving the separation factor and purity of crystallized products. Upon completion of a crystallization, the solvent can be recovered with high efficiency at ambient pressure. This separation process involves low energy and reagent requirements and does not contribute to waste generation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2011

Time separation as a hidden variable to the Copenhagen school of quantum mechanics

The Bohr radius is a space-like separation between the proton and electron in the hydrogen atom. According to the Copenhagen school of quantum mechanics, the proton is sitting in the absolute Lorentz frame. If this hydrogen atom is observed from a different Lorentz frame, there is a time-like separation linearly mixed with the Bohr radius. Indeed, the time-separation is one of the essential variables in high-energy hadronic physics where the hadron is a bound state of the quarks, while thoroughly hidden in the present form of quantum mechanics. It will be concluded that this variable is hidden in Feynman's rest of the universe. It is noted first that Feynman's Lorentz-invariant differential equation for the bound-state quarks has a set of solutions which describe all essential features of hadronic physics. These solutions explicitly depend on the time separation between the quarks. This set also forms the mathematical basis for two-mode squeezed states in quantum optics, where both photons are observable, but one of them can be treated a variable hidden in the rest of the universe. The physics of this two-mode state can then be translated into the time-separation variable in the quark model. As in the case of the un-observed photon, the hidden time-separation variable manifests itself as an increase in entropy and uncertainty.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Energy relaxation and separation of a hot electron-hole pair in organic aggregates from a time-dependent wavepacket diffusion method

The time-dependent wavepacket diffusive method [X. Zhong and Y. Zhao, J. Chem. Phys. 138, 014111 (2013)] is extended to investigate the energy relaxation and separation of a hot electron-hole pair in organic aggregates with incorporation of Coulomb interaction and electron-phonon coupling. The pair initial condition generated by laser pulse is represented by a Gaussian wavepacket with a central momentum. The results reveal that the hot electron energy relaxation is very well described by two rate processes with the fast rate much larger than the slow one, consistent with experimental observations, and an efficient electron-hole separation is accomplished accompanying the fast energy relaxation. Furthermore, although the extra energy indeed helps the separation by overcoming the Coulomb interaction, the width of initial wavepacket is much sensitive to the separation efficiency and the narrower wavepacket generates the more separated charges. This behavior may be useful to understand the experimental controversy of the hot carrier effect on charge separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights

We consider several spin-unrestricted random-phase approximation (RPA) variants for calculating correlation energies, with and without range separation, and test them on datasets of atomization energies and reaction barrier heights. We show that range separation greatly improves the accuracy of all RPA variants for these properties. Moreover, we show that a RPA variant with exchange, hereafter referred to as RPAx-SO2, first proposed by Szabo and Ostlund [J. Chem. Phys. 67, 4351 (1977)] in a spin-restricted closed-shell formalism, and extended here to a spin-unrestricted formalism, provides on average the most accurate range-separated RPA variant for atomization energies and reaction barrier heights. Since this range-separated RPAx-SO2 method had already been shown to be among the most accurate range-separated RPA variants for weak intermolecular interactions [J. Toulouse et al., J. Chem. Phys. 135, 084119 (2011)], this works confirms range-separated RPAx-SO2 as a promising method for general chemical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Europium and samarium separation using ion exchange between molten salts and beta“-alumina

Here, a new approach to separating europium and samarium using ion exchange reactions between molten salts and a solid electrolyte, beta"-alumina, has been demonstrated. Separations were achieved by both ion exchange of europium and samarium into and out of beta"-alumina. A small separation factor of 1.07 was achieved from the ion exchange of europium into beta"-alumina. A much larger separation was achieved from ion exchange of europium out of beta"-alumina, with noticeable dependencies on the molten salt and experimental parameters (temperature, atmosphere, etc.) used. The highest separation factor achieved was greater than 30. However, the europium extraction efficiency was low. The highest europium extraction efficiency achieved was 51.8% ± 2.6 with a separation factor of 4.70 ± 0.46. The selective ion exchange of europium out of the beta"-alumina material is achieved based upon the higher conductivity of Eu 2+ compared to Ln 3+ (Ln = Eu, Sm) species also present in the beta"-alumina.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Separation of C2 Hydrocarbons by Porous Materials: Metal Organic Frameworks as Platform

The effective separation of small hydrocarbon molecules (C1 – C4) is an important process for petroleum industry, determining the end price of many essential commodities in our daily lives. Current technologies for separation of these molecules rely on energy intensive fractional distillation processes at cryogenic temperature, which is particularly difficult because of their similar volatility. In retrospect, adsorptive separation using solid state adsorbents might be a cost effective alternative. Several types of solid state adsorbents (e.g. zeolite molecular sieves) were tested for separation of small hydrocarbon molecules as a function of pressure, temperature or vacuum. Among different types of plausible adsorbents, metal organic frameworks (MOFs), a class of porous, crystalline, inorganic-organic hybrid materials, is particularly promising. In this brief comment article, we discuss the separation properties of different types of solid state adsorbents, with a particular emphasis on MOF based adsorbents for separation of C2 hydrocarbon molecules.

Banerjee, Debasis↗

DOE OSTI2026

Separation of Hydrogen Using Pd/Ag Membranes: Experimental and Modeling Results with Potential Application to Direct Internal Recycle

Implementation of fusion energy requires processing the deuterium-tritium (D-T) mixture used to fuel the reaction, and separation of hydrogen isotopes from other gases is imperative. Specifically, the separation of hydrogen isotopes from helium is a matter of importance to the fusion fuel cycle community. Initial testing with a palladium-silver (Pd-Ag) membrane indicates that even moderate vacuum (~100 torr permeate pressure) can provide a high degree of separation (>90%) at a high ratio of H 2 to He. Given the presence of He in many fusion systems, a high technology readiness level (TRL) for Q 2 /He (where Q represents any isotope of hydrogen) separations is needed. This study demonstrates the efficacy of H 2 removal from He via permeation and potential applications for direct internal recycle. Modeling will accompany the experimental campaign to generate a predictive capability and quantify the separation performance. Modeling from previous hydrogen permeation studies has demonstrated that the typical Sieverts’ law fails to predict the measured permeation rates at high hydrogen fluxes. Existing models are being refined to integrate the effects of surface phenomena into permeation predictions, which have been expanded to account for mixtures with large ranges of Q 2 concentrations. These data will improve the TRL of permeators as a separation technology for the fusion fuel cycle.

08 HYDROGEN↗

DOE OSTI2013

BINARY CEPHEIDS: SEPARATIONS AND MASS RATIOS IN 5 M {sub ☉} BINARIES

Deriving the distribution of binary parameters for a particular class of stars over the full range of orbital separations usually requires the combination of results from many different observing techniques (radial velocities, interferometry, astrometry, photometry, direct imaging), each with selection biases. However, Cepheids—cool, evolved stars of ∼5 M {sub ☉}—are a special case because ultraviolet (UV) spectra will immediately reveal any companion star hotter than early type A, regardless of the orbital separation. We have used International Ultraviolet Explorer UV spectra of a complete sample of all 76 Cepheids brighter than V = 8 to create a list of all 18 Cepheids with companions more massive than 2.0 M {sub ☉}. Orbital periods of many of these binaries are available from radial-velocity studies, or can be estimated for longer-period systems from detected velocity variability. In an imaging survey with the Hubble Space Telescope Wide Field Camera 3, we resolved three of the companions (those of η Aql, S Nor, and V659 Cen), allowing us to make estimates of the periods out to the long-period end of the distribution. Combining these separations with orbital data in the literature, we derive an unbiased distribution of binary separations, orbital periods, and mass ratios. The distribution of orbital periods shows that the 5 M {sub ☉} binaries have systematically shorter periods than do 1 M {sub ☉} stars. Our data also suggest that the distribution of mass ratios depends on both binary separation and system multiplicity. The distribution of mass ratios as a function of orbital separation, however, does not depend on whether a system is a binary or a triple.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2010

THE EVOLUTION OF PRIMORDIAL BINARY OPEN STAR CLUSTERS: MERGERS, SHREDDED SECONDARIES, AND SEPARATED TWINS

The properties of the candidate binary star cluster population in the Magellanic Clouds and Milky Way are similar. The fraction of candidate binaries is {approx}10% and the pair separation histogram exhibits a bimodal distribution commonly attributed to their transient nature. However, if primordial pairs cannot survive for long as recognizable bound systems, how are they ending up? Here, we use simulations to confirm that merging, extreme tidal distortion, and ionization are possible depending on the initial orbital elements and mass ratio of the cluster pair. Merging is observed for initially close pairs but also for wider systems in nearly parabolic orbits. Its characteristic timescale depends on the initial orbital semi-major axis, eccentricity, and cluster pair mass ratio, becoming shorter for closer, more eccentric equal mass pairs. Shredding of the less massive cluster and subsequent separation is observed in all pairs with appreciably different masses. Wide pairs evolve into separated twins characterized by the presence of tidal bridges and separations of 200-500 pc after one Galactic orbit. Most observed binary candidates appear to be following this evolutionary path which translates into the dominant peak (25-30 pc) in the observed pair separation distribution. The secondary peak at smaller separations (10-15 pc) can be explained as due to close pairs in almost circular orbits and/or undergoing merging. Merged clusters exhibit both peculiar radial density and velocity dispersion profiles shaped by synchronization and gravogyro instabilities. Simulations and observations show that long-term binary open cluster stability is unlikely.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2010

EXOPLANET ALBEDO SPECTRA AND COLORS AS A FUNCTION OF PLANET PHASE, SEPARATION, AND METALLICITY

First generation space-based optical coronagraphic telescopes will obtain images of cool gas- and ice-giant exoplanets around nearby stars. Exoplanets lying at planet-star separations larger than about 1 AU-where an exoplanet can be resolved from its parent star-have spectra that are dominated by reflected light to beyond 1 {mu}m and punctuated by molecular absorption features. Here, we consider how exoplanet albedo spectra and colors vary as a function of planet-star separation, metallicity, mass, and observed phase for Jupiter and Neptune analogs from 0.35 to 1 {mu}m. We model Jupiter analogs with 1x and 3x the solar abundance of heavy elements, and Neptune analogs with 10x and 30x the solar abundance of heavy elements. Our model planets orbit a solar analog parent star at separations of 0.8 AU, 2 AU, 5 AU, and 10 AU. We use a radiative-convective model to compute temperature-pressure profiles. The giant exoplanets are found to be cloud-free at 0.8 AU, possess H{sub 2}O clouds at 2 AU, and have both NH{sub 3} and H{sub 2}O clouds at 5 AU and 10 AU. For each model planet we compute moderate resolution (R = {lambda}/{Delta}{lambda} {approx} 800) albedo spectra as a function of phase. We also consider low-resolution spectra and colors that are more consistent with the capabilities of early direct imaging capabilities. As expected, the presence and vertical structure of clouds strongly influence the albedo spectra since cloud particles not only affect optical depth but also have highly directional scattering properties. Observations at different phases also probe different volumes of atmosphere as the source-observer geometry changes. Because the images of the planets themselves will be unresolved, their phase will not necessarily be immediately obvious, and multiple observations will be needed to discriminate between the effects of planet-star separation, metallicity, and phase on the observed albedo spectra. We consider the range of these combined effects on spectra and colors. For example, we find that the spectral influence of clouds depends more on planet-star separation and hence atmospheric temperature than metallicity, and it is easier to discriminate between cloudy 1x and 3x Jupiters than between 10x and 30x Neptunes. In addition to alkalis and methane, our Jupiter models show H{sub 2}O absorption features near 0.94 {mu}m. While solar system giant planets are well separated by their broadband colors, we find that arbitrary giant exoplanets can have a large range of possible colors and that color alone cannot be relied upon to characterize planet types. We also predict that giant exoplanets receiving greater insolation than Jupiter will exhibit higher equator-to-pole temperature gradients than are found on Jupiter and thus may exhibit differing atmospheric dynamics. These results are useful for future interpretation of direct imaging exoplanet observations as well as for deriving requirements and designing filters for optical direct imaging instrumentation.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Magnetic Separation Dynamics of Colloidal Magnetic Nanoparticles

Surface functionalized magnetic nanoparticles (MNPs) are appealing candidates for analytical separation of heavy metal ions from waste water and separation of actinides from spent nuclear fuel. This work studies the separation dynamics and investigates the appropriate magnetic-field gradients. A dynamic study of colloidal MNPs was performed for steady-state flow. Measurements were conducted to record the separation time of particles as a function of magnetic field gradient. The drag and magnetic forces play a significant role on the separation time. A drop in saturation magnetization and variation of particle size occurs after surface functionalization of the MNPs; these are the primary factors that affect the separation time and velocity of the MNPs. The experimental results are correlated to a theoretical one-dimensional model.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2022

Experimental Results for Large Particle Separation from Non-Newtonian Slurries Using Tapered Bump Arrays

Lateral displacement arrays are useful for separating particles such as blood cells and sand from carrier fluids. These arrays consist of staggered posts, which allow smaller particles to follow streamlines and larger particles to flow around the posts and migrate to one side. This migration increases the particle concentration in one direction and depletes the particle concentration in the other direction allowing particle separation to occur. Experiments were conducted to separate large particles in non-Newtonian yield stress slurries using tapered bump arrays. The non-Newtonian slurry used was composed of a bentonite kaolin blend with the inclusion of larger diameter particles. These experiments were conducted to evaluate the performance of particle separation using a tapered array of staggered posts as configured in a bump array for non-Newtonian yield stress slurries, an application that has not been explored experimentally. A theory for large particle separation was developed for slurries that exhibit Bingham or Cross rheology. The results of these experiments are described. This information could be applied in industrial settings such as separation of particles from nuclear waste slurries including those to be processed at the Hanford site, where removing large particles from waste streams is important to processing.

slurry, solids removal, deterministic lateral disp↗

DOE OSTI2013

Study of charged particle motion in fields of different configurations for developing the concept of plasma separation of spent nuclear fuel

The concept of plasma separation of spent nuclear fuel in a plane perpendicular to the magnetic field in an electric potential of special configuration is developed. A specific feature of the proposed approach consists in using an accelerating potential for reducing energy and angular spread of plasma ions at the entrance to the separator chamber and a potential well for the spatial separation of ions with different masses. The trajectories of ions of the substance imitating spent nuclear fuel are calculated. The calculations are performed for azimuthal and axial magnetic fields and model electric field configurations corresponding to different geometries of the separator chamber. It is shown that, using magnetic fields with a characteristic strength of 1 kG and electric potentials of up to 1 kV inside a region with a linear size less than 100 cm, it is possible to separate ions of spent nuclear fuel with energies from 0.2 to 3 eV. The calculations were performed for a collisionless mode in the single-particle approximation. Possible variants of the experimental facility for plasma separation of spent nuclear fuel are proposed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗